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By means of first principles calculations, we comprehensively investigate the stability of O vacancies at the different possible sites in the (LaVO3)6/SrVO3 superlattice and their effect on the electronic structure. Formation energy calculations demonstrate that O vacancies are formed most easily in or close to the SrO layer. We show that O vacancies at these energetically favorable sites conserve the semiconducting character of the superlattice by reducing V4+ ions next to the SrO layer to V3+ ions, while all other sites result in a metallic character.

Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study

Effects of oxygen vacancies on the electronic structure of the (LaVO₃)₆/SrVO₃ superlattice: a computational study